(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid

C17H21N3O5 — CID 119360981

IUPAC(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-9(2)8-12(14(22)23)18-13(21)10-4-6-11(7-5-10)17(3)15(24)19-16(25)20-17/h4-7,9,12H,8H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24,25)/t12-,17?/m0/s1
InChIKeyQOAQEAOLXMNRLS-WHUIICBVSA-N
MW347.37 g/mol
LogP0.97
Rot. Bonds6

About (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid (PubChem CID 119360981) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
PubChem CID119360981
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-9(2)8-12(14(22)23)18-13(21)10-4-6-11(7-5-10)17(3)15(24)19-16(25)20-17/h4-7,9,12H,8H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24,25)/t12-,17?/m0/s1
InChIKeyQOAQEAOLXMNRLS-WHUIICBVSA-N
XLogP0.97
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
CID 120534660
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190642
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid (CID 119360981) is (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
The InChIKey is QOAQEAOLXMNRLS-WHUIICBVSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-9(2)8-12(14(22)23)18-13(21)10-4-6-11(7-5-10)17(3)15(24)19-16(25)20-17/h4-7,9,12H,8H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24,25)/t12-,17?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119360981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).